Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111)
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Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
History
The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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Abstract
We have carried out an extensive DFT-based search for the structure of the (√43 × √43)R ± 7.5° reconstruction of S on Cu(111), which exhibits a honeycombtype structure in scanning tunneling microscopy (STM). We apply two criteria in this search: The structure must have a reasonably low chemical potential, and it must provide a good match with STM data, both our own and the data published by Wahlström et al. Phys. Rev. B 1999, 60, 10699. The best model has 12 S adatoms and 9 Cu adatoms per unit cell. Local defects within the Cu9S12 framework, consisting of one missing or one extra Cu adatom per unit cell, would be difficult to detect with STM and would not be energetically costly. There is no obvious correlation between this model and the structure of bulk CuS. If the √43 reconstruction is viewed in terms of local building blocks, then CuS3 and CuS2 clusters, linked by shared S atoms, provides the best description.
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Reprinted (adapted) with permission from Journal of Physical Chemistry C 118 (2014): 29218, doi: 10.1021/jp505351g. Copyright 2014 American Chemical Society.